MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03380123

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C2C3C(CC(OC(=O)C)C2C(=C)C1=O)(C)C(O)CC=C3C

InChI:

InChI=1/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h5,11-15,19H,2,6-7H2,1,3-4H3/t11-,12-,13-,14-,15+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.776 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -1.87501	SlogP: 1.753	Reactive groups: 0

Topological Properties
Globularity: 0.253762	Sterimol/B1: 2.84838	Sterimol/B2: 3.272	Sterimol/B3: 4.9315
Sterimol/B4: 7.23281	Sterimol/L: 11.5823

Surface and Volume Properties
Accessible surface: 492.295	Positive charged surface: 307.964	Negative charged surface: 184.331	Volume: 288.625
Hydrophobic surface: 316.66	Hydrophilic surface: 175.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.